Hostname: page-component-8448b6f56d-c4f8m Total loading time: 0 Render date: 2024-04-25T05:59:06.895Z Has data issue: false hasContentIssue false
  • English
  • Français

An ab initio study of the relative stabilities and equations of state of FeS polymorphs

Published online by Cambridge University Press:  05 July 2018

P. Martin ,
G. D. Price  and
L. Vočadlo
P. Martin*
Affiliation:
Department of Geological Sciences, University College London, Gower Street, London WC1E 6BT, UK
G. D. Price
Affiliation:
Department of Geological Sciences, University College London, Gower Street, London WC1E 6BT, UK
L. Vočadlo
Affiliation:
Department of Geological Sciences, University College London, Gower Street, London WC1E 6BT, UK
*
*E-mail: paula.martin@ucl.ac.uk
Get access Rights & Permissions [Opens in a new window]

Abstract

An investigation into the relative stabilities and equations of state of stoichiometric FeS was conducted using first-principles pseudopotential calculations. These calculations were based on density functional theory and performed using ultrasoft Vanderbilt pseudopotentials within the generalized gradient approximation. We have identified four stable polymorphs of FeS along the 0 K isotherm as a function of pressure: troilite, an orthorhombic MnP-type structure, a monoclinic structure, and a CsCl-type structure. The calculated internal energy as a function of volume for each polymorph was fitted to 4th order logarithmic and 3rd order Birch-Murnaghan equations of state, yielding values for the bulk modulus, K, and its first and second derivatives with respect to pressure, K′ and K″. These equations of state may be used to characterize models of planetary cores.

Keywords

iron sulphideab initio simulationsequations of stateMars
Type
Research Article
Information
Mineralogical Magazine , Volume 65 , Issue 2 , April 2001 , pp. 181 - 191
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2001

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Alfè, D. and Gillan, M.J., (1998) First- principles simulations of liquid Fe-S under Earth's core conditions. Phy. Rev. B – Cond. Matter, 58, 8248–56.CrossRefGoogle Scholar
Cohen, R.E., Gülseren, O. and Hemley, R.J. (2000) Accuracy of equation-of-state formulations. Amer. Mineral., 85, 338–44.CrossRefGoogle Scholar
Fei, Y.W., Prewitt, C.T., Mao, H.K. and Bertka, C.M., (1995) Structure and density of FeS at high-pressure and high-temperature and the internal structure of mars. Science, 268, 1892–4.CrossRefGoogle ScholarPubMed
Kieffer, H.H., Jakosky, B.M., Snyder, C.W. and Matthews, M.S. (editors) (1992) Mars. University of Arizona Press, Tucson, AZ, USA.Google Scholar
King, H.E. and Prewitt, C.T. (1982) High-pressure and high-temperature polymorphism of iron sulphide (FeS). Acta Crystallogr. B, 38, 1877–87.CrossRefGoogle Scholar
Kobayashi, H., Sato, M., Kamimura, T., Sakai, M., Onodera, H., Kuroda, N. and Yamaguchi, Y. (1997) The effect of pressure on the electronic states of FeS and Fe7S8 studied by Mössbauer spectroscopy. J. Phys. Cond. Matter, 9, 515–27.CrossRefGoogle Scholar
Kresse, G. and Furthmuller, J. (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Comput. Mater. Sci., 6, 15–50.CrossRefGoogle Scholar
Kusaba, K., Syono, Y., Kikegawa, T. and Shimomura, O. (1997) Structure of FeS under high pressure. J. Phys. Chem. Solids, 58, 241–6.CrossRefGoogle Scholar
Louie, S.G., Froyen, S. and Cohen, M.L., (1982) Nonlinear ionic pseudopotentials in spin-density-functional calculations. Phys. Rev. B, 26, 1738–42.CrossRefGoogle Scholar
Marshall, W.G., Nelmes, R.J., Loveday, J.S., Klotz, S., Besson, J.M., Hamel, G. and Parise, J.B. (2000) High-pressure neutron-diffraction study of FeS. Phys. Rev. B, 61, 11201–4.CrossRefGoogle Scholar
Navrotsky, A. (1994) Physics and Chemistry of Earth Materials. Cambridge University Press, Cambridge, UK.CrossRefGoogle Scholar
Nelmes, R.J., McMahon, M.I., Belmonte, S.A. and Parise, J.B. (1999) Structure of the high-pressure phase III of iron sulfide. Phys. Rev. B – Cond. Matter, 59, 9048–52.CrossRefGoogle Scholar
Poirier, J.P. and Tarantola, A. (1998) A logarithmic equation of state. Phys. Earth Planet. Int., 109, 1-8.CrossRefGoogle Scholar
Rueff, J.P., Kao, C.C., Struzhkin, V.V., Badro, J., Shu, J., Hemley, R.J. and Mao, H.K. (1999) Pressureinduced high-spin to low-spin transition in FeS evidenced by X-ray emission spectroscopy. Phys. Rev. Lett., 82, 3284–7.CrossRefGoogle Scholar
Sherman, D.M. (1995) Stability of possible Fe-FeS and Fe-FeO alloy phases at high-pressure and the composition of the earths core. Earth Planet. Sci. Lett., 132, 87-98.CrossRefGoogle Scholar
Takele, S. and Hearne, G.R. (1999) Electrical transport, magnetism, and spin-state con. gurations of highpressure phases of FeS. Phys. Rev. B – Cond. Matter, 60, 4401–3.CrossRefGoogle Scholar
Vočadlo, L., de Wijs, G.A., Kresse, G., Gillan, M.J. and Price, G.D. (1997) First principles calculations on crystalline and liquid iron at Earth's core conditions. Faraday Disc., 106, 205–17.CrossRefGoogle Scholar
Vočadlo, L., Poirier, J.P. and Price, G.D. (2000) Grüneisen parameters and isothermal equations of stat. Amer. Mineral., 85, 390–5.CrossRefGoogle Scholar
Wyckoff, R.W.G. (1951) Crystal Structures. 2nd edition. John Wiley & Sons, New York.Google Scholar